hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate

C28H32N4O4S2 — CID 143885562

IUPAChydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate
SMILESC=C(CCNC(=O)Nc1nc2ccc(-c3cccc(C)c3)cc2s1)/N=C(\OC)c1ccccc1.CS.OO
InChIInChI=1S/C27H26N4O2S.CH4S.H2O2/c1-18-8-7-11-21(16-18)22-12-13-23-24(17-22)34-27(30-23)31-26(32)28-15-14-19(2)29-25(33-3)20-9-5-4-6-10-20;2*1-2/h4-13,16-17H,2,14-15H2,1,3H3,(H2,28,30,31,32);2H,1H3;1-2H/b29-25-;;
InChIKeyHLIZMVVZQAHCBI-LEJUFYTLSA-N
MW552.72 g/mol
LogP6.95
Rot. Bonds7

About hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate

hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate (PubChem CID 143885562) has the molecular formula C28H32N4O4S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate.

Molecular Properties

Compound Namehydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate
PubChem CID143885562
Molecular FormulaC28H32N4O4S2
Molecular Weight552.72 g/mol
Exact Mass552.19
IUPAC Namehydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate
SMILESC=C(CCNC(=O)Nc1nc2ccc(-c3cccc(C)c3)cc2s1)/N=C(\OC)c1ccccc1.CS.OO
InChIInChI=1S/C27H26N4O2S.CH4S.H2O2/c1-18-8-7-11-21(16-18)22-12-13-23-24(17-22)34-27(30-23)31-26(32)28-15-14-19(2)29-25(33-3)20-9-5-4-6-10-20;2*1-2/h4-13,16-17H,2,14-15H2,1,3H3,(H2,28,30,31,32);2H,1H3;1-2H/b29-25-;;
InChIKeyHLIZMVVZQAHCBI-LEJUFYTLSA-N
XLogP6.95
TPSA116.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 56.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
CID 2905350
1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 71746161
2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid
CID 107837907
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 41328325
N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide
CID 58470437
N-[3-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-oxopropyl]-3-methylbenzamide
CID 17483763
ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate
CID 46385400
1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081082

Frequently Asked Questions

What is the IUPAC name of hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate?
The IUPAC name of hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate (CID 143885562) is hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate.
What is the SMILES notation for hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate?
The canonical SMILES for hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate is C=C(CCNC(=O)Nc1nc2ccc(-c3cccc(C)c3)cc2s1)/N=C(\OC)c1ccccc1.CS.OO.
What is the InChIKey of hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate?
The InChIKey is HLIZMVVZQAHCBI-LEJUFYTLSA-N. The full InChI is InChI=1S/C27H26N4O2S.CH4S.H2O2/c1-18-8-7-11-21(16-18)22-12-13-23-24(17-22)34-27(30-23)31-26(32)28-15-14-19(2)29-25(33-3)20-9-5-4-6-10-20;2*1-2/h4-13,16-17H,2,14-15H2,1,3H3,(H2,28,30,31,32);2H,1H3;1-2H/b29-25-;;.
What are the key properties of hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate?
hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate has a molecular weight of 552.72 g/mol, XLogP of 6.95, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen peroxide;methanethiol;methyl N-[4-[[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]carbamoylamino]but-1-en-2-yl]benzenecarboximidate is sourced from PubChem (CID 143885562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).